4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide

C22H22FN5O3 — CID 98137834

IUPAC4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2c(F)cccc2[nH]1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C22H22FN5O3/c1-12(24-22(30)19-9-14-15(23)3-2-4-16(14)25-19)17-11-21(29)28-20(26-17)10-18(27-28)13-5-7-31-8-6-13/h2-4,9-13,25,27H,5-8H2,1H3,(H,24,30)/t12-/m1/s1
InChIKeyIJWVSCCIUCJYBP-GFCCVEGCSA-N
MW423.45 g/mol
LogP3.03
Rot. Bonds4

About 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide

4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide (PubChem CID 98137834) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide
PubChem CID98137834
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2c(F)cccc2[nH]1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C22H22FN5O3/c1-12(24-22(30)19-9-14-15(23)3-2-4-16(14)25-19)17-11-21(29)28-20(26-17)10-18(27-28)13-5-7-31-8-6-13/h2-4,9-13,25,27H,5-8H2,1H3,(H,24,30)/t12-/m1/s1
InChIKeyIJWVSCCIUCJYBP-GFCCVEGCSA-N
XLogP3.03
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide (CID 98137834) is 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide is C[C@@H](NC(=O)c1cc2c(F)cccc2[nH]1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1.
What is the InChIKey of 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide?
The InChIKey is IJWVSCCIUCJYBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-12(24-22(30)19-9-14-15(23)3-2-4-16(14)25-19)17-11-21(29)28-20(26-17)10-18(27-28)13-5-7-31-8-6-13/h2-4,9-13,25,27H,5-8H2,1H3,(H,24,30)/t12-/m1/s1.
What are the key properties of 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide?
4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 98137834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).